18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene

C47H52N2 — CID 171402855

IUPAC18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ccc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C1CC2CC(C1)CC5C2
InChIInChI=1S/C47H52N2/c1-46(2,3)31-19-34-33(36(20-31)47(4,5)6)21-35-41-37(8-7-32-27-11-23-9-24(12-27)14-28(13-23)39(32)41)49-38-22-48-44-30-17-25-10-26(18-30)16-29(15-25)40(44)43(38)42(34)45(35)49/h7-8,19-30H,9-18H2,1-6H3
InChIKeyBTTWPPOLZGINFG-UHFFFAOYSA-N
MW644.95 g/mol
LogP12.76
Rot. Bonds

About 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene

18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene (PubChem CID 171402855) has the molecular formula C47H52N2 and a molecular weight of 644.95 g/mol. Its IUPAC name is 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene.

Molecular Properties

Compound Name18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
PubChem CID171402855
Molecular FormulaC47H52N2
Molecular Weight644.95 g/mol
Exact Mass644.41
IUPAC Name18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ccc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C1CC2CC(C1)CC5C2
InChIInChI=1S/C47H52N2/c1-46(2,3)31-19-34-33(36(20-31)47(4,5)6)21-35-41-37(8-7-32-27-11-23-9-24(12-27)14-28(13-23)39(32)41)49-38-22-48-44-30-17-25-10-26(18-30)16-29(15-25)40(44)43(38)42(34)45(35)49/h7-8,19-30H,9-18H2,1-6H3
InChIKeyBTTWPPOLZGINFG-UHFFFAOYSA-N
XLogP12.76
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene with MolForge

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Related Compounds

17-(1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaen-17-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402978
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
17-dibenzofuran-3-yl-1,4-diazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20(32),21(29),30-nonaene
CID 171402894
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784
9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaene
CID 171402869
23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaen-9-one
CID 171402684
31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792
17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
CID 171402774
10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
CID 171402724
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
17-(2,6-dimethylphenyl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116470
33,39-diphenyl-13,16,19,33,39-pentazatetradecacyclo[32.6.2.12,30.15,9.17,11.121,25.123,27.03,15.04,12.017,29.020,28.031,41.038,42.016,43]heptatetraconta-1,3,12,14,17,19,28,30(43),31(41),34(42),35,37-dodecaene-32,40-dione
CID 171402759

Frequently Asked Questions

What is the IUPAC name of 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene?
The IUPAC name of 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene (CID 171402855) is 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene.
What is the SMILES notation for 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene?
The canonical SMILES for 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene is CC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ccc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C1CC2CC(C1)CC5C2.
What is the InChIKey of 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene?
The InChIKey is BTTWPPOLZGINFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2/c1-46(2,3)31-19-34-33(36(20-31)47(4,5)6)21-35-41-37(8-7-32-27-11-23-9-24(12-27)14-28(13-23)39(32)41)49-38-22-48-44-30-17-25-10-26(18-30)16-29(15-25)40(44)43(38)42(34)45(35)49/h7-8,19-30H,9-18H2,1-6H3.
What are the key properties of 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene?
18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene has a molecular weight of 644.95 g/mol, XLogP of 12.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene is sourced from PubChem (CID 171402855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).